MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03268981

Type: Neutral
Formula: C₁₃H₁₉N₃O

SMILES:

O=C(N\C(=N/Cc1ccccc1)\N)C(C)(C)C

InChI:

InChI=1/C13H19N3O/c1-13(2,3)11(17)16-12(14)15-9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H3,14,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.999 kcal/mol

Physical Properties
Molecular Weight: 233.315 g/mol	logS: -2.57297	SlogP: 1.93	Reactive groups: 0

Topological Properties
Globularity: 0.116591	Sterimol/B1: 2.27222	Sterimol/B2: 3.61375	Sterimol/B3: 4.06374
Sterimol/B4: 6.55936	Sterimol/L: 13.8789

Surface and Volume Properties
Accessible surface: 490.962	Positive charged surface: 321.053	Negative charged surface: 169.909	Volume: 245.125
Hydrophobic surface: 341.745	Hydrophilic surface: 149.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.